10-bromodecanoic acid

• ChemBase ID: 10658
• Molecular Formular: C10H19BrO2
• Molecular Mass: 251.16066
• Monoisotopic Mass: 250.05684185
• SMILES: BrCCCCCCCCCC(=O)O
• Canonical SMILES: BrCCCCCCCCCC(=O)O
• InChI: InChI=1S/C10H19BrO2/c11-9-7-5-3-1-2-4-6-8-10(12)13/h1-9H2,(H,12,13)
• InChIKey: PGVRSPIEZYGOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromodecanoic acid
• IUPAC Traditional name: 10-bromodecanoic acid
• Synonyms: 10-Bromodecanoic acid 98%; 10-Bromodecanoic acid; 10-Bromodecanoic acid; 10-溴癸酸

Database IDs

• CAS Number: 50530-12-6
• MDL Number: MFCD00014388
• PubChem SID: 24878533; 160973965
• PubChem CID: 142712

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.036774
• LogD (pH = 7.4): 1.2776388
• Log P: 3.6925793
• Molar Refractivity: 57.4408 cm^3
• Polarizability: 22.40425 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-41 °C(lit.); 40-43°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: Br(CH2)9CO2H

DETAILS

Sigma Aldrich - 541397

Packaging
5, 25 g in glass bottle